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Journal of Molecular Graphics & Modelling|June 17, 2026
DFT and SCAPS-1D assisted investigation of optoelectronic, thermoelectric, and optimized photovoltaic performance of halide double perovskite K2LiInI6Hafiz Irfan Ali, Basma A El-Badry, Ahmad Ayyaz, et al.Journal of Molecular Graphics & Modelling|June 17, 2026
Multi-step in silico study of potential estrogen receptor alpha modulators: Integrating hierarchical virtual screening, pharmacokinetics, MM-GBSA, molecular dynamics, and DFT studiesMinakshi Chanda, Akhilesh Gangwar, Agnidipta Das, et al.Journal of Molecular Graphics & Modelling|July 26, 2017
Molecular modeling and molecular dynamics simulation study of archaeal leucyl-tRNA synthetase in complex with different mischarged tRNA in editing conformationA V Rayevsky, M Sharifi, M A TukaloJournal of Molecular Graphics & Modelling|July 3, 2026
Structural evolution, mechanical and thermal stability of 7-40 mol% yttria-stabilized zirconia: First-principles investigationMansingh Yadav, Yamini Sudha SistlaJournal of Molecular Graphics & Modelling|June 30, 2026
Efficacy of Tinospora cordifolia bioactives as agonists of Smoothened (Smo) receptor to promote oligodendroglial lineage induction for remyelination-based therapyShrey Dwivedi, Sneha Ranjan, Sangeeta SinghJournal of Molecular Graphics & Modelling|June 29, 2026
Dynamic remodeling of USP28 by the selective inhibitor CAS-010: Insights from DFT and molecular dynamics simulationsCong Wang, Nana Tian, Huijie Han, et al.Journal of Molecular Graphics & Modelling|June 21, 2026
In silico identification of DNMT1 inhibitors from the PlantCyc database through computational approach to assess the anti-cancer potential of nutraceutical compounds in breast cancerRitika Parashar, Pankaj TanejaJournal of Molecular Graphics & Modelling|July 13, 2026
Thermal titration molecular dynamics (TTMD) reveals the temperature-dependent structural stability of major royal jelly protein 1Yelin Adalina, Gusnia Meilin Gholam, Dimas Andrianto, et al.Journal of Molecular Graphics & Modelling|July 16, 2026
Insights into hemihydrate nanostructure as a carrier for cisplatin chemotherapy agent: A DFT and AIMD investigationLazya Aziz Mirza, Nzar Rauf AbdullahJournal of Molecular Graphics & Modelling|July 29, 2026
Experimental and theoretical simulations investigations of La3+/Ce3+ extraction and separation with D2EHPAAbdoul-Rachid Chaibou Yacouba, Alparslan Enes Oral, Yasir Albashir, et al.Pageof 400